Structure Database (LMSD)

Common Name
Bacillamidin E
Systematic Name
N-[(2S,3S)-2-[(1S)-1-hydroxy-2-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-2-oxoethyl]-5-oxooxolan-3-yl]-13-methyltetradecanamide
Synonyms
  • (3'S,''S,''S,''S,1''S)-8',8''-dihydroxy-9''-oxotetrahydrofuran-10''-yl-13-methyltetradecanamide
LM ID
LMFA08020292
Formula
C36H56N2O7
Exact Mass
Calculate m/z
628.408753
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bacillus pumilus (#1408)
Bacilli (#91061)
Bacillamidins A⁻G from a Marine-Derived Bacillus pumilus.,
Mar Drugs, 2018
Pubmed ID: 30208577

String Representations

InChiKey (Click to copy)
XAYHCJWDCPUTEK-FZZRWIJDSA-N
InChi (Click to copy)
InChI=1S/C36H56N2O7/c1-23(2)15-12-10-8-6-5-7-9-11-13-18-31(41)37-28-22-32(42)45-35(28)34(43)36(44)38-27(19-24(3)4)26-20-25-16-14-17-29(39)33(25)30(40)21-26/h14,16-17,23-24,26-28,34-35,39,43H,5-13,15,18-22H2,1-4H3,(H,37,41)(H,38,44)/t26-,27+,28+,34+,35+/m1/s1
SMILES (Click to copy)
C(CCCCCCCCCCCC(C)C)(=O)N[C@@H]1[C@H](OC(=O)C1)[C@@H](C(=O)N[C@@H](CC(C)C)[C@H]1CC(=O)C2C(O)=CC=CC=2C1)O

Other Databases

PubChem CID
139590721

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 3
Aromatic Rings 1
Rotatable Bonds 19
Van der Waals Molecular Volume 648.43
Topological Polar Surface Area 144.10
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 6.92
Molar Refractivity 175.74

Admin

Created at
11th Oct 2020
Updated at
11th Oct 2020